============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 7.917 -0.064 -1.250 -99.200 -91.000 TRP 13 1.040 0.612 7.376 10.131 -99.200 -91.000 TRP6 13 1.020 -0.232 6.500 12.127 -99.200 -91.000 PHE 20 1.000 -2.082 1.269 -1.985 -99.200 -91.000 TYR 35 0.840 4.458 2.369 8.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA18 PHE 2 H 0.03 0.11 0.11 -0.55 8.34 8.04 1bigA18 PHE 2 HA -0.12 -0.10 0.27 -0.75 4.62 3.92 1bigA18 PHE 2 HB2 -0.03 -0.02 0.02 -0.04 3.15 3.08 1bigA18 PHE 2 HB3 -0.03 0.03 -0.04 -0.04 3.06 2.98 1bigA18 PHE 2 HD2 -0.03 0.02 0.03 -0.04 7.28 7.27 1bigA18 PHE 2 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 1bigA18 PHE 2 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1bigA18 THR 3 H 0.09 0.39 0.17 -0.55 8.28 8.38 1bigA18 THR 3 HA 0.08 0.15 0.57 -0.75 4.39 4.44 1bigA18 THR 3 HB 0.04 -0.11 0.01 -0.04 4.32 4.21 1bigA18 THR 3 HG23 -0.18 0.02 -0.32 -0.04 1.22 0.71 1bigA18 ASP 4 H 0.06 0.19 0.02 -0.55 8.40 8.13 1bigA18 ASP 4 HA 0.03 0.18 0.79 -0.75 4.63 4.87 1bigA18 ASP 4 HB2 0.03 0.04 -0.09 -0.04 2.71 2.65 1bigA18 ASP 4 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 1bigA18 VAL 5 H 0.02 0.08 -0.10 -0.55 8.24 7.69 1bigA18 VAL 5 HA 0.02 0.19 0.93 -0.75 4.13 4.52 1bigA18 VAL 5 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 1bigA18 VAL 5 HG13 0.03 0.05 -0.08 -0.04 0.97 0.92 1bigA18 VAL 5 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.85 1bigA18 LYS 6 H 0.02 0.14 0.15 -0.55 8.42 8.17 1bigA18 LYS 6 HA 0.01 0.31 0.48 -0.75 4.32 4.37 1bigA18 LYS 6 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 1bigA18 LYS 6 HB3 0.01 0.02 0.16 -0.04 1.79 1.95 1bigA18 LYS 6 HG2 0.02 -0.06 0.14 -0.04 1.46 1.51 1bigA18 LYS 6 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1bigA18 LYS 6 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1bigA18 LYS 6 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1bigA18 LYS 6 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1bigA18 LYS 6 HE3 0.01 0.03 0.05 -0.04 2.99 3.04 1bigA18 CYS 7 H 0.01 0.52 0.12 -0.55 8.50 8.60 1bigA18 CYS 7 HA 0.01 0.17 0.76 -0.75 4.58 4.77 1bigA18 CYS 7 HB2 0.01 -0.17 -0.07 -0.04 2.97 2.70 1bigA18 CYS 7 HB3 0.01 0.12 -0.19 -0.04 2.97 2.88 1bigA18 THR 8 H 0.01 -0.01 0.13 -0.55 8.28 7.86 1bigA18 THR 8 HA 0.01 0.24 0.85 -0.75 4.39 4.73 1bigA18 THR 8 HB 0.00 -0.07 0.08 -0.04 4.32 4.29 1bigA18 THR 8 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 1bigA18 GLY 9 H 0.01 0.04 0.20 -0.55 8.43 8.14 1bigA18 GLY 9 HA2 0.02 0.18 0.58 -0.51 4.01 4.28 1bigA18 GLY 9 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 1bigA18 SER 10 H 0.04 0.23 0.13 -0.55 8.46 8.31 1bigA18 SER 10 HA 0.09 -0.03 0.18 -0.75 4.49 3.97 1bigA18 SER 10 HB2 0.11 -0.08 0.22 -0.04 3.95 4.16 1bigA18 SER 10 HB3 0.30 0.32 0.19 -0.04 3.93 4.70 1bigA18 LYS 11 H -0.05 0.10 -0.03 -0.55 8.42 7.89 1bigA18 LYS 11 HA -0.88 0.11 0.38 -0.75 4.32 3.18 1bigA18 LYS 11 HB2 -0.33 0.08 0.03 -0.04 1.87 1.61 1bigA18 LYS 11 HB3 -0.33 0.04 0.12 -0.04 1.79 1.58 1bigA18 LYS 11 HG2 -0.08 -0.17 -0.08 -0.04 1.46 1.09 1bigA18 LYS 11 HG3 -0.09 0.05 -0.14 -0.04 1.46 1.24 1bigA18 LYS 11 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.56 1bigA18 LYS 11 HD3 -0.12 0.06 -0.03 -0.04 1.68 1.55 1bigA18 LYS 11 HE2 -0.15 0.03 0.03 -0.04 2.99 2.85 1bigA18 LYS 11 HE3 -0.07 -0.06 0.02 -0.04 2.99 2.84 1bigA18 GLN 12 H -0.01 0.08 -0.56 -0.55 8.47 7.43 1bigA18 GLN 12 HA 0.01 0.10 0.48 -0.75 4.36 4.20 1bigA18 GLN 12 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 1bigA18 GLN 12 HB3 0.02 0.06 0.14 -0.04 2.02 2.21 1bigA18 GLN 12 HG2 0.02 0.06 -0.03 -0.04 2.40 2.41 1bigA18 GLN 12 HG3 0.01 0.04 0.08 -0.04 2.39 2.48 1bigA18 GLN 12 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 1bigA18 GLN 12 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 1bigA18 CYS 13 H 0.10 0.47 -0.11 -0.55 8.50 8.41 1bigA18 CYS 13 HA 0.05 0.02 0.49 -0.75 4.58 4.39 1bigA18 CYS 13 HB2 0.02 -0.08 0.00 -0.04 2.97 2.87 1bigA18 CYS 13 HB3 0.04 0.05 -0.13 -0.04 2.97 2.89 1bigA18 TRP 14 H 0.34 0.26 -0.71 -0.55 7.97 7.33 1bigA18 TRP 14 HA -0.03 -0.08 0.34 -0.75 4.62 4.10 1bigA18 TRP 14 HB2 -0.00 0.30 0.27 -0.04 3.23 3.77 1bigA18 TRP 14 HB3 0.01 0.12 0.18 -0.04 3.23 3.49 1bigA18 TRP 14 HD1 -0.03 0.29 -0.23 -0.04 7.22 7.21 1bigA18 TRP 14 HE1 0.12 0.07 -0.04 -0.04 10.20 10.30 1bigA18 TRP 14 HE3 0.02 0.09 0.07 -0.04 7.59 7.72 1bigA18 TRP 14 HZ2 0.08 -0.01 -0.01 -0.04 7.44 7.46 1bigA18 TRP 14 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.10 1bigA18 TRP 14 HH2 0.03 -0.00 -0.01 -0.04 7.19 7.17 1bigA18 PRO 15 HA 0.10 0.08 0.48 -0.51 4.44 4.59 1bigA18 PRO 15 HB2 0.06 0.03 -0.00 -0.04 2.28 2.33 1bigA18 PRO 15 HB3 0.09 0.03 0.12 -0.04 2.02 2.21 1bigA18 PRO 15 HG2 0.07 0.13 0.19 -0.04 2.03 2.39 1bigA18 PRO 15 HG3 0.06 0.01 0.14 -0.04 2.03 2.20 1bigA18 PRO 15 HD2 0.20 0.04 0.06 -0.04 3.68 3.94 1bigA18 PRO 15 HD3 0.21 0.12 0.20 -0.04 3.65 4.13 1bigA18 VAL 16 H 0.08 0.38 -0.18 -0.55 8.24 7.97 1bigA18 VAL 16 HA 0.04 0.05 0.36 -0.75 4.13 3.82 1bigA18 VAL 16 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1bigA18 VAL 16 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 1bigA18 VAL 16 HG23 0.04 0.06 0.04 -0.04 0.95 1.05 1bigA18 CYS 17 H 0.02 0.51 -0.40 -0.55 8.50 8.08 1bigA18 CYS 17 HA 0.01 -0.03 0.41 -0.75 4.58 4.21 1bigA18 CYS 17 HB2 -0.14 0.02 0.14 -0.04 2.97 2.96 1bigA18 CYS 17 HB3 -0.11 0.21 0.02 -0.04 2.97 3.04 1bigA18 LYS 18 H 0.03 0.42 -0.48 -0.55 8.42 7.83 1bigA18 LYS 18 HA 0.01 -0.20 0.22 -0.75 4.32 3.60 1bigA18 LYS 18 HB2 0.04 0.09 0.09 -0.04 1.87 2.05 1bigA18 LYS 18 HB3 0.05 0.12 0.16 -0.04 1.79 2.08 1bigA18 LYS 18 HG2 0.03 0.05 -0.22 -0.04 1.46 1.28 1bigA18 LYS 18 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 1bigA18 LYS 18 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 1bigA18 LYS 18 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 1bigA18 LYS 18 HE2 0.06 0.00 0.04 -0.04 2.99 3.05 1bigA18 LYS 18 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1bigA18 GLN 19 H 0.04 0.53 -0.18 -0.55 8.47 8.32 1bigA18 GLN 19 HA 0.03 0.06 0.38 -0.75 4.36 4.07 1bigA18 GLN 19 HB2 0.03 -0.03 -0.02 -0.04 2.15 2.09 1bigA18 GLN 19 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1bigA18 GLN 19 HG2 0.04 0.18 0.22 -0.04 2.40 2.80 1bigA18 GLN 19 HG3 0.05 -0.00 0.07 -0.04 2.39 2.47 1bigA18 GLN 19 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1bigA18 GLN 19 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.62 1bigA18 MET 20 H 0.08 0.52 -0.05 -0.55 8.47 8.47 1bigA18 MET 20 HA 0.06 -0.00 0.34 -0.75 4.52 4.17 1bigA18 MET 20 HB2 0.11 0.19 0.14 -0.04 2.15 2.55 1bigA18 MET 20 HB3 0.30 -0.06 0.05 -0.04 2.03 2.28 1bigA18 MET 20 HG2 0.10 -0.02 0.03 -0.04 2.63 2.69 1bigA18 MET 20 HG3 0.16 -0.10 -0.04 -0.04 2.56 2.54 1bigA18 MET 20 HE3 -0.01 0.01 0.06 -0.04 2.10 2.12 1bigA18 PHE 21 H 0.24 0.36 -0.16 -0.55 8.34 8.22 1bigA18 PHE 21 HA -0.02 0.14 0.82 -0.75 4.62 4.81 1bigA18 PHE 21 HB2 -0.04 0.00 0.14 -0.04 3.15 3.21 1bigA18 PHE 21 HB3 -0.04 -0.00 -0.09 -0.04 3.06 2.89 1bigA18 PHE 21 HD2 -0.02 -0.07 -0.22 -0.04 7.28 6.92 1bigA18 PHE 21 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.23 1bigA18 PHE 21 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1bigA18 GLY 22 H 0.13 0.20 0.19 -0.55 8.43 8.41 1bigA18 GLY 22 HA2 0.03 0.18 0.39 -0.51 4.01 4.09 1bigA18 GLY 22 HA3 0.03 0.13 0.85 -0.51 4.01 4.51 1bigA18 LYS 23 H 0.02 0.13 -0.09 -0.55 8.42 7.92 1bigA18 LYS 23 HA -0.06 0.17 0.75 -0.75 4.32 4.43 1bigA18 LYS 23 HB2 -0.08 -0.06 0.13 -0.04 1.87 1.82 1bigA18 LYS 23 HB3 -0.11 0.01 0.16 -0.04 1.79 1.80 1bigA18 LYS 23 HG2 0.03 0.02 -0.37 -0.04 1.46 1.10 1bigA18 LYS 23 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 1bigA18 LYS 23 HD2 -0.05 -0.11 0.02 -0.04 1.69 1.51 1bigA18 LYS 23 HD3 -0.03 0.09 0.11 -0.04 1.68 1.80 1bigA18 LYS 23 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1bigA18 LYS 23 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 1bigA18 PRO 24 HA -0.05 0.13 0.03 -0.51 4.44 4.03 1bigA18 PRO 24 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1bigA18 PRO 24 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 1bigA18 PRO 24 HG2 -0.15 0.00 -0.07 -0.04 2.03 1.77 1bigA18 PRO 24 HG3 -0.04 0.06 -0.01 -0.04 2.03 2.00 1bigA18 PRO 24 HD2 -0.09 0.10 0.07 -0.04 3.68 3.72 1bigA18 PRO 24 HD3 -0.04 0.21 -0.14 -0.04 3.65 3.64 1bigA18 ASN 25 H -0.38 0.13 -0.83 -0.55 8.53 6.91 1bigA18 ASN 25 HA -2.60 0.08 0.89 -0.75 4.76 2.37 1bigA18 ASN 25 HB2 -0.28 -0.08 0.03 -0.04 2.88 2.51 1bigA18 ASN 25 HB3 -0.96 0.02 0.01 -0.04 2.79 1.81 1bigA18 ASN 25 HD21 -0.99 0.00 -0.05 -0.04 7.03 5.95 1bigA18 ASN 25 HD22 -0.33 0.02 -0.08 -0.04 7.74 7.31 1bigA18 GLY 26 H -1.20 0.12 0.04 -0.55 8.43 6.84 1bigA18 GLY 26 HA2 -0.55 0.06 0.86 -0.51 4.01 3.86 1bigA18 GLY 26 HA3 -0.19 0.23 0.11 -0.51 4.01 3.65 1bigA18 LYS 27 H -0.39 0.59 0.01 -0.55 8.42 8.08 1bigA18 LYS 27 HA -0.03 0.01 0.79 -0.75 4.32 4.34 1bigA18 LYS 27 HB2 -0.82 0.04 -0.28 -0.04 1.87 0.76 1bigA18 LYS 27 HB3 -0.37 0.01 -0.15 -0.04 1.79 1.25 1bigA18 LYS 27 HG2 0.00 0.13 0.06 -0.04 1.46 1.62 1bigA18 LYS 27 HG3 0.11 -0.06 0.09 -0.04 1.46 1.56 1bigA18 LYS 27 HD2 0.30 -0.01 -0.04 -0.04 1.69 1.90 1bigA18 LYS 27 HD3 0.05 0.03 -0.07 -0.04 1.68 1.65 1bigA18 LYS 27 HE2 0.06 0.09 0.00 -0.04 2.99 3.10 1bigA18 LYS 27 HE3 0.10 -0.04 0.03 -0.04 2.99 3.03 1bigA18 CYS 28 H 0.01 0.14 0.13 -0.55 8.50 8.23 1bigA18 CYS 28 HA -0.01 0.28 0.83 -0.75 4.58 4.93 1bigA18 CYS 28 HB2 0.02 0.02 -0.63 -0.04 2.97 2.35 1bigA18 CYS 28 HB3 0.02 -0.04 -0.18 -0.04 2.97 2.73 1bigA18 MET 29 H 0.01 0.44 -0.02 -0.55 8.47 8.36 1bigA18 MET 29 HA 0.03 0.13 0.75 -0.75 4.52 4.68 1bigA18 MET 29 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 1bigA18 MET 29 HB3 0.04 0.00 0.08 -0.04 2.03 2.11 1bigA18 MET 29 HG2 0.08 0.03 -0.19 -0.04 2.63 2.50 1bigA18 MET 29 HG3 0.04 -0.07 -0.63 -0.04 2.56 1.86 1bigA18 MET 29 HE3 0.13 -0.01 -0.02 -0.04 2.10 2.16 1bigA18 ASN 30 H 0.02 0.16 -0.16 -0.55 8.53 8.01 1bigA18 ASN 30 HA 0.01 0.05 0.26 -0.75 4.76 4.32 1bigA18 ASN 30 HB2 0.01 0.07 -0.08 -0.04 2.88 2.84 1bigA18 ASN 30 HB3 0.01 0.04 0.16 -0.04 2.79 2.96 1bigA18 ASN 30 HD21 0.02 0.03 -0.10 -0.04 7.03 6.93 1bigA18 ASN 30 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1bigA18 GLY 31 H 0.01 -0.08 -0.44 -0.55 8.43 7.37 1bigA18 GLY 31 HA2 0.01 0.14 0.34 -0.51 4.01 4.00 1bigA18 GLY 31 HA3 0.01 0.22 0.79 -0.51 4.01 4.52 1bigA18 LYS 32 H 0.01 0.58 -0.11 -0.55 8.42 8.36 1bigA18 LYS 32 HA 0.01 0.14 0.64 -0.75 4.32 4.36 1bigA18 LYS 32 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 1bigA18 LYS 32 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 1bigA18 LYS 32 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 1bigA18 LYS 32 HG3 0.01 0.00 -0.23 -0.04 1.46 1.20 1bigA18 LYS 32 HD2 0.01 -0.11 -0.15 -0.04 1.69 1.39 1bigA18 LYS 32 HD3 0.01 0.06 0.01 -0.04 1.68 1.72 1bigA18 LYS 32 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1bigA18 LYS 32 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 1bigA18 CYS 33 H 0.01 0.04 0.08 -0.55 8.50 8.08 1bigA18 CYS 33 HA -0.02 0.04 0.52 -0.75 4.58 4.37 1bigA18 CYS 33 HB2 -0.00 -0.13 0.13 -0.04 2.97 2.93 1bigA18 CYS 33 HB3 -0.06 0.03 -0.10 -0.04 2.97 2.81 1bigA18 ARG 34 H -0.11 0.58 0.38 -0.55 8.46 8.76 1bigA18 ARG 34 HA -0.17 0.05 0.63 -0.75 4.34 4.10 1bigA18 ARG 34 HB2 -0.03 0.07 -0.36 -0.04 1.90 1.54 1bigA18 ARG 34 HB3 -0.16 -0.16 -0.33 -0.04 1.80 1.11 1bigA18 ARG 34 HG2 -0.12 -0.03 -0.08 -0.04 1.67 1.40 1bigA18 ARG 34 HG3 -0.33 0.18 -0.01 -0.04 1.67 1.47 1bigA18 ARG 34 HD2 -0.49 -0.04 0.16 -0.04 3.22 2.81 1bigA18 ARG 34 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1bigA18 CYS 35 H -0.39 0.22 0.18 -0.55 8.50 7.97 1bigA18 CYS 35 HA -0.42 0.18 1.05 -0.75 4.58 4.64 1bigA18 CYS 35 HB2 -0.45 -0.01 0.04 -0.04 2.97 2.51 1bigA18 CYS 35 HB3 -0.30 0.14 0.16 -0.04 2.97 2.94 1bigA18 TYR 36 H -0.23 0.41 0.30 -0.55 8.29 8.22 1bigA18 TYR 36 HA -0.17 0.16 0.77 -0.75 4.56 4.57 1bigA18 TYR 36 HB2 -0.28 0.20 0.02 -0.04 3.06 2.97 1bigA18 TYR 36 HB3 -0.17 -0.14 0.09 -0.04 2.98 2.72 1bigA18 TYR 36 HD2 -0.24 0.02 -0.18 -0.04 7.15 6.71 1bigA18 TYR 36 HE2 0.05 0.01 -0.16 -0.04 6.85 6.71 1bigA18 SER 37 H 0.00 0.14 0.04 -0.55 8.46 8.10 1bigA18 SER 37 HA -0.04 0.27 0.67 -0.75 4.49 4.64 1bigA18 SER 37 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.92 1bigA18 SER 37 HB3 -0.03 0.04 0.05 -0.04 3.93 3.95